Abstract
The presently available chemical computer programs are discussed, as well as the fact that a mathematical theory of constitutional chemistry is needed as a basis for substantial progress in computer assisted solutions to chemical problems. The representation of EM 1) and their interconversions by be-matrices 1) and reaction matrices leads to the logical structure of the FIEM 1) and is representative for constitutional chemistry. A mathematical theory of the FIEM is stated, which can serve as the foundation of a new type of matrix-fitting computer programs for establishing constitutional relations such as synthetic design, the elucidation of reaction mechanisms, and bio-synthetic pathways, as well as the analysis of mass spectra.
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Abbreviations
- ACM:
-
Atom Connectivity Matrix
- be-matrix:
-
bond and electron matrix, also beginning (= B) and end (= E) matrix of chemical reactions
- EM:
-
Ensemble of Molecules
- FIEM:
-
Family of Isomeric Ensembles of Molecules
- CRT:
-
Cathode Ray Tube
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Dugundji, J., Ugi, I. (1973). An algebraic model of constitutional chemistry as a basis for chemical computer programs. In: Computers in Chemistry. Fortschritte der Chemischen Forschung, vol 39/1. Springer, Berlin, Heidelberg. https://doi.org/10.1007/BFb0051317
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DOI: https://doi.org/10.1007/BFb0051317
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